ChemFOnt: Showing chemical card for 2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid (CFc000229772)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:46 UTC

Chemfont ID

CFc000229772

Molecule Identification

Common Name

2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid

Definition

5-ethyl 3-methyl 6-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on 5-ethyl 3-methyl 6-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Ethyl 3-methyl 6-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylic acid	Generator
2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate O3-ethyl ester O5-methyl ester;benzenesulfonate	Generator
2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate O3-ethyl ester O5-methyl ester;benzenesulphonate	Generator
2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulphonic acid	Generator

Chemical Formula

C₂₀H₂₅ClN₂O₅

Average Molecular Weight

408.88

Monoisotopic Molecular Weight

408.1451996

IUPAC Name

5-ethyl 3-methyl 6-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-4,5-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(COCCN)N=C(C)C(C1C1=CC=CC=C1Cl)C(=O)OC

InChI Identifier

InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,16-17H,4,9-11,22H2,1-3H3

InChI Key

YMDXSGBNCBQYGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Ketimine
Carboxylic acid derivative
Dialkyl ether
Azacycle
Organic 1,3-dipolar compound
Ether
Propargyl-type 1,3-dipolar organic compound
Primary amine
Imine
Primary aliphatic amine
Organohalogen compound
Hydrocarbon derivative
Amine
Organochloride
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	2.67	ALOGPS
logP	1.97	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	17.98	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.83 m³·mol⁻¹	ChemAxon
Polarizability	42.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260396

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34963638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54515534

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid (CFc000229772)

MOL for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

3D MOL for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

3D SDF for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

3D-SDF for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

PDB for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

3D PDB for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

SMILES for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

INCHI for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

Structure for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)

3D Structure for CFc000229772 (2-(2-Aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-methyl ester;benzenesulfonic acid)